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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory
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Adsorption of Acetonitrile, Benzene, and Benzonitrile on Pt(111): Single Crystal Adsorption Calorimetry and Density Functional Theory

机译:乙腈,苯和苄腈对Pt(111)的吸附:单晶吸附量热和密度函数理论

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摘要

Single crystal adsorption calorimetry on Pt(111) surfaces allows us to study the influence of different functional groups on heats of adsorption. At zero coverage we find 103, 194, and 325 kJ/mol for acetonitrile, benzene, and benzonitrile, respectively. This leads to the idea of summing up the heats of adsorption of acetonitrile and benzene, assuming that the total heat of adsorption of benzonitrile is due to the combined effect of isolated functional groups. This idea is discussed in light of the recent literature regarding nitrile adsorption on metal surfaces and further investigated theoretically by density functional theory. In order to figure out the importance of dispersive effects on the heats of adsorption, van der Waals corrected calculations are performed considering different binding modes and surface reconstructions.
机译:PT(111)表面上的单晶吸附量热法允许我们研究不同官能团对吸附热量的影响。 在零覆盖范围内,我们发现103,194和325 kJ / mol分别用于乙腈,苯和苯腈。 这导致概念总结乙腈和苯的吸附热量,假设苄腈的热量是由于分离官能团的综合作用。 根据最近关于金属表面上的腈吸附的文献和通过密度函数理论进一步研究了该想法。 为了弄清楚对吸附热的分散效应的重要性,考虑不同的结合模式和表面重建来进行Van der WaaS校正的计算。

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